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Escaping free-energy minima
We introduce a novel and powerful method for exploring the properties of the
multidimensional free energy surfaces of complex many-body systems by means of
a coarse-grained non-Markovian dynamics in the space defined by a few
collective coordinates.A characteristic feature of this dynamics is the
presence of a history-dependent potential term that, in time, fills the minima
in the free energy surface, allowing the efficient exploration and accurate
determination of the free energy surface as a function of the collective
coordinates. We demonstrate the usefulness of this approach in the case of the
dissociation of a NaCl molecule in water and in the study of the conformational
changes of a dialanine in solution.Comment: 3 figure
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